methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate

C13H16N4O3 — CID 69189007

IUPACmethyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate
SMILESCOC(=O)CCc1nnnn1Cc1ccc(OC)cc1
InChIInChI=1S/C13H16N4O3/c1-19-11-5-3-10(4-6-11)9-17-12(14-15-16-17)7-8-13(18)20-2/h3-6H,7-9H2,1-2H3
InChIKeyYBXXFIXODOFARQ-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.84
Rot. Bonds6

About methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate

methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate (PubChem CID 69189007) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate
PubChem CID69189007
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Namemethyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate
SMILESCOC(=O)CCc1nnnn1Cc1ccc(OC)cc1
InChIInChI=1S/C13H16N4O3/c1-19-11-5-3-10(4-6-11)9-17-12(14-15-16-17)7-8-13(18)20-2/h3-6H,7-9H2,1-2H3
InChIKeyYBXXFIXODOFARQ-UHFFFAOYSA-N
XLogP0.84
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate?
The IUPAC name of methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate (CID 69189007) is methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate is COC(=O)CCc1nnnn1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate?
The InChIKey is YBXXFIXODOFARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-19-11-5-3-10(4-6-11)9-17-12(14-15-16-17)7-8-13(18)20-2/h3-6H,7-9H2,1-2H3.
What are the key properties of methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate?
methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate has a molecular weight of 276.30 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate is sourced from PubChem (CID 69189007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).